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Ultrahigh Thermal Conductivity of Carbon Allotropes with Correlations to the Scaled Pugh Ratio

Abstract

Electrical insulators with ultrahigh thermal conductivity (κL) are highly desirable for thermal management to facilitate heat extraction in many electronic devices. In this work, we select three typical carbon allotropes (lonsdaleite, Bct-C4, and Z-carbon) with ultrahigh κL from the 522 carbon allotropes in Samara Database by using Boltzmann transport theory combined with first-principles calculations. We find that the thermal conductivity (κL) of three carbon allotropes are 1686.67, 1411.02 and 1262.05 Wm-1K-1, respectively, at room temperature. A further analysis of both harmonic and anharmonic properties reveals that such high κL is attributed to their exceptional atomic structures. They all are composed of pure sp3 hybridized carbon with short bond length, small unit cell and strong chemical bonding. Together with diamond, they are the top four κL materials (beyond 1000 Wm-1K-1) reported so far among the 3D carbon allotropes. Equally important, we propose a simple descriptor, namely the scaled Pugh ratio (G/K/n), to characterize the strength of chemical bonding for high-throughput thermal materials screening. The three identified carbon allotropes in this studied would be the alternatives to diamond in future thermal energy devices.

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Publication details

The article was received on 19 Dec 2018, accepted on 13 Feb 2019 and first published on 13 Feb 2019


Article type: Paper
DOI: 10.1039/C8TA12236A
Citation: J. Mater. Chem. A, 2019, Accepted Manuscript

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    Ultrahigh Thermal Conductivity of Carbon Allotropes with Correlations to the Scaled Pugh Ratio

    F. Q. Wang, M. Hu and Q. Wang, J. Mater. Chem. A, 2019, Accepted Manuscript , DOI: 10.1039/C8TA12236A

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